N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase ID: 185685
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H22N2O3/c1-12(18)17(8-4-7-16(2)3)10-13-5-6-14-15(9-13)20-11-19-14/h5-6,9H,4,7-8,10-11H2,1-3H3
• InChIKey: ZYWXJSUOIXEMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)propyl]acetamide

Database IDs

• PubChem SID: 164241595
• PubChem CID: 1797789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4803452
• LogD (pH = 7.4): -1.0488979
• Log P: 0.84337467
• Molar Refractivity: 77.5233 cm^3
• Polarizability: 30.257835 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/Anti (3:4)
• Classification: Derivatives & analogs of Natural Compounds